Molecule

ID:80744

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-11-8-3-2-6(5-12)4-7(8)9-10-11/h2-4,12H,5H2,1H3
InChIKey
HVLCKOBNGNRDPT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)nnn2C
Isomeric Smiles
n1nc2c(ccc(c2)CO)n1C
Calculated Properties
JChem
Acid pKa
14.771719
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6576049
LogD (pH = 7.4)
0.6576084
Log P
0.65760845
Molar Refractivity
56.09
Polarizability
17.982264
Polar Surface Area
50.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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